2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid

C34H48F5NO5SSi — CID 87138992

IUPAC2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(S(F)(F)(F)(F)F)cc1)OC31CCOCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]2CC(=O)O
InChIInChI=1S/C34H48F5NO5SSi/c1-20(2)29-27-28(26-24(45-47(8,9)32(3,4)5)19-33(6,7)23(18-25(41)42)30(26)40-29)34(14-16-43-17-15-34)44-31(27)21-10-12-22(13-11-21)46(35,36,37,38)39/h10-13,20,23-24,31H,14-19H2,1-9H3,(H,41,42)/t23-,24-,31+/m0/s1
InChIKeyNUQIOGJIOBIRNF-ISTJGCCRSA-N
MW705.90 g/mol
LogP11.04
Rot. Bonds7

About 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid

2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid (PubChem CID 87138992) has the molecular formula C34H48F5NO5SSi and a molecular weight of 705.90 g/mol. Its IUPAC name is 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid
PubChem CID87138992
Molecular FormulaC34H48F5NO5SSi
Molecular Weight705.90 g/mol
Exact Mass705.29
IUPAC Name2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(S(F)(F)(F)(F)F)cc1)OC31CCOCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]2CC(=O)O
InChIInChI=1S/C34H48F5NO5SSi/c1-20(2)29-27-28(26-24(45-47(8,9)32(3,4)5)19-33(6,7)23(18-25(41)42)30(26)40-29)34(14-16-43-17-15-34)44-31(27)21-10-12-22(13-11-21)46(35,36,37,38)39/h10-13,20,23-24,31H,14-19H2,1-9H3,(H,41,42)/t23-,24-,31+/m0/s1
InChIKeyNUQIOGJIOBIRNF-ISTJGCCRSA-N
XLogP11.04
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid (CID 87138992) is 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid is CC(C)c1nc2c(c3c1[C@@H](c1ccc(S(F)(F)(F)(F)F)cc1)OC31CCOCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid?
The InChIKey is NUQIOGJIOBIRNF-ISTJGCCRSA-N. The full InChI is InChI=1S/C34H48F5NO5SSi/c1-20(2)29-27-28(26-24(45-47(8,9)32(3,4)5)19-33(6,7)23(18-25(41)42)30(26)40-29)34(14-16-43-17-15-34)44-31(27)21-10-12-22(13-11-21)46(35,36,37,38)39/h10-13,20,23-24,31H,14-19H2,1-9H3,(H,41,42)/t23-,24-,31+/m0/s1.
What are the key properties of 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid?
2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid has a molecular weight of 705.90 g/mol, XLogP of 11.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl]acetic acid is sourced from PubChem (CID 87138992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).